tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C28H33F2N11O4 — CID 146599491

IUPACtert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-n3cc(NC(=O)c4cnn5ccc(N6CCOCC6)nc45)c(C(F)F)n3)cn2)CC1
InChIInChI=1S/C28H33F2N11O4/c1-28(2,3)45-27(43)39-8-6-38(7-9-39)26-31-14-18(15-32-26)41-17-20(22(36-41)23(29)30)34-25(42)19-16-33-40-5-4-21(35-24(19)40)37-10-12-44-13-11-37/h4-5,14-17,23H,6-13H2,1-3H3,(H,34,42)
InChIKeyDTUZAMROFPSOCL-UHFFFAOYSA-N
MW625.64 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 146599491) has the molecular formula C28H33F2N11O4 and a molecular weight of 625.64 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID146599491
Molecular FormulaC28H33F2N11O4
Molecular Weight625.64 g/mol
Exact Mass625.27
IUPAC Nametert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-n3cc(NC(=O)c4cnn5ccc(N6CCOCC6)nc45)c(C(F)F)n3)cn2)CC1
InChIInChI=1S/C28H33F2N11O4/c1-28(2,3)45-27(43)39-8-6-38(7-9-39)26-31-14-18(15-32-26)41-17-20(22(36-41)23(29)30)34-25(42)19-16-33-40-5-4-21(35-24(19)40)37-10-12-44-13-11-37/h4-5,14-17,23H,6-13H2,1-3H3,(H,34,42)
InChIKeyDTUZAMROFPSOCL-UHFFFAOYSA-N
XLogP2.79
TPSA148.14 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 155251054
4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888
N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158910160
N-[3-(difluoromethyl)-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177055410
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274061
N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599693
tert-butyl 4-[5-[5-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1H-pyrazol-3-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 162470738
N-[1-(2-azaspiro[3.5]nonan-7-yl)-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164596374
N-[3-(difluoromethyl)-1-[4-[[[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166725891
N-[5-(difluoromethyl)-1H-pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599617
N-[3-(difluoromethyl)-1-[1-(2-piperidin-4-ylethyl)piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599596
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177072790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 146599491) is tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(-n3cc(NC(=O)c4cnn5ccc(N6CCOCC6)nc45)c(C(F)F)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is DTUZAMROFPSOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N11O4/c1-28(2,3)45-27(43)39-8-6-38(7-9-39)26-31-14-18(15-32-26)41-17-20(22(36-41)23(29)30)34-25(42)19-16-33-40-5-4-21(35-24(19)40)37-10-12-44-13-11-37/h4-5,14-17,23H,6-13H2,1-3H3,(H,34,42).
What are the key properties of tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 625.64 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146599491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).